NAME¶
obspectrophore —
SPECTROPHORE
calculator
SYNOPSIS¶
| obspectrophore |
[options]
-i input_file |
DESCRIPTION¶
obspectrophore can be used to generate Spectrophores, which
are one-dimensional descriptors generated from the property fields surrounding
the molecules. This technology allows the accurate description of molecules in
terms of their surface properties or fields. Comparison of molecules property
fields provides a robust structure-independent method of aligning actives from
different chemical classes. When applied to molecules such as ligands and
drugs, Spectrophores can be used as powerful molecular descriptors in the
fields of chemoinformatics, virtual screening, and QSAR modeling.
OPTIONS¶
- -i
file
- Specifies the molecular input file from which Spectrophores
are to be calculated. The filetype is automatically detected from the file
extension.
- -n
value
- Specifies the kind of normalization that should be
performed. Valid values are (without quotes): No (default),
ZeroMean, UnitStd and ZeroMeanAndUnitStd.
- -a
value
- Specifies the required accuracy expressed as the angular
stepsize. Only the following discrete values are allowed:
1 | 2 |
5 | 10 |
15 | 20
(default) | 30 |
36 | 45 |
60
- -s
value
- Specifies the kind of cages that should be used in terms of
the underlying pointgroup: P1 or P-1. Valid values are (without quotes):
No (default), Unique, Mirror and All.
- -r
value
- Specifies the required resolution expressed as a real
positive number. The default value is 3.0 Angstrom. Negative values
or a value equal to 0 generate an error message.
- -u
- Display implementation details.
- -h
- Display help message.
SEE ALSO¶
babel(1).
The web pages for Open Babel can be found at: <
http://openbabel.org/>
AUTHORS¶
Open Babel is developed by a cast of many, including currrent maintainers
Geoff Hutchison,
Chris Morley,
Michael Banck, and innumerable others who have
contributed fixes and additions. For more contributors to Open Babel, see <
http://openbabel.org/wiki/THANKS>
COPYRIGHT¶
Copyright (C) 2005-2010 by Silicos NV
This program is free software; you can redistribute it and/or modify it under
the terms of the GNU General Public License as published by the Free Software
Foundation version 2 of the License.
The algorithm in this software has been covered by patent WO2009146735. However,
Silicos NV and the inventors of the above mentioned patent assure that no
patent infringment claims will be issued against individuals or institutions
that use this software under the GNU General Public License.
This program is distributed in the hope that it will be useful, but WITHOUT ANY
WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
A PARTICULAR PURPOSE. See the GNU General Public License for more
details.
